GENERAL INFO

Title: /15H2O/14H2O/water CONF267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496928
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H28O14
Calculation type: Geometry optimization Minimum
Method(s): B3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1070.74337196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3839 3.7662 -0.6207 4.5003

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6530 -101.2502 -88.7709 4.5930 8.9772 11.0121

JOB |

Energies

Energy Value Units
SCF Done: -1070.74337196 Eh
Zero-point correction 0.345455 Eh
Thermal correction to Energy 0.380535 Eh
Thermal correction to Enthalpy 0.381479 Eh
Thermal correction to Gibbs Free Energy 0.278923 Eh
Sum of electronic and zero-point Energies -1070.397917 Eh
Sum of electronic and thermal Energies -1070.362837 Eh
Sum of electronic and thermal Enthalpies -1070.361893 Eh
Sum of electronic and thermal Free Energies -1070.464449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3839 3.7662 -0.6207 4.5003

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6530 -101.2501 -88.7709 4.5930 8.9772 11.0121

JOB |

Energies

Energy Value Units
SCF Done: -1070.74337196 Eh

Energy Value Units
HF -1070.743372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3839 3.7662 -0.6207 4.5003

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6530 -101.2502 -88.7709 4.5930 8.9772 11.0121

JOB |

Energies

Energy Value Units
SCF Done: -1070.74337196 Eh

Energy Value Units
HF -1070.743372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3839 3.7662 -0.6207 4.5003

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6530 -101.2502 -88.7709 4.5930 8.9772 11.0121

JOB |

Energies

Energy Value Units
SCF Done: -1070.78029817 Eh

Energy Value Units
HF -1070.7802982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2788 3.6572 -0.6064 4.3515

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4400 -99.6692 -87.8666 4.3735 8.8332 10.6175

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